Task SinglePoint
System
    Atoms
        C 4.08604883399176 -12.22060056511299 11.10919822288812 
        C 3.21265603825339 -8.17712478480669 19.46988260464832 
        N 1.58798911237205 -11.74557918404209 16.27641413567935 
        H 8.3590614554697 -12.55480212953847 16.45552567601938 
        C 7.72011131207637 -11.72757553879796 16.17066689079774 
        O 4.15865178445612 -12.4847513239021 17.73467122182983 
        O 3.7357789951876 -14.15801949373582 15.42423280667817 
        C 3.05712458550222 -8.75947910663224 17.14370016744665 
        C -0.75043792984627 -11.26368591610086 16.27402778481262 
        C 3.77225257226579 -10.97541297859708 11.63447058392158 
        H 5.35828367043569 -8.91777057078335 15.18480291928086 
        H 3.87725362937586 -9.79703668766062 20.74272443483063 
        H 2.32140050828862 -6.46795078762466 15.69531177844254 
        H -1.54185994547532 -10.54511909654169 16.09698186358393 
        N 5.52150322993997 -10.91967227722768 15.71142125455478 
        C -1.06188710303895 -12.57358072238936 16.65305732643274 
        H 2.61653617109084 -6.8067785643822 17.92347571854692 
        H 5.91743054895418 -12.90562444310129 16.1355513543388 
        N 3.45425539053112 -10.013357067133 17.4477864878242 
        C 3.10273899823099 -9.59603670761128 13.61875631341181 
        H 7.75288497588831 -8.43368082685172 15.42824950692522 
        C 2.52490732101686 -7.34598739339194 15.09505893671631 
        C 4.26598356581015 -11.83456579128906 18.80317711351438 
        O 4.74000820839923 -12.18268239468764 19.87748065151492 
        C 6.04278150236898 -9.707250653979621 15.46896411074068 
        C 3.74868380440309 -10.3761810211163 18.69354103463659 
        C 2.86233278507702 -8.54373034214945 15.71374733727863 
        C 0.01225993492325 -13.43467798475775 16.88761846344456 
        C 4.01092380402187 -13.31755239201003 11.94536892254546 
        H 0.80311766598333 -9.88382016623595 15.79575422446359 
        C 2.45192340878997 -7.29051302555752 13.70957519335273 
        H 4.34417178458765 -12.32572275166939 10.0623627735259 
        Ru 3.53820069654388 -11.24754115893004 15.93071771416122 
        H 4.15666254280404 -14.32829398352468 11.58249147903164 
        H 3.13531554551462 -7.45013813878835 20.26954917986703 
        C 2.76327927203541 -8.416082561646141 12.96337862766705 
        H 3.73661991084406 -10.10425118604484 10.99530490315709 
        N 3.53506951630119 -11.92556781785495 13.81945632573135 
        C 3.63104400924288 -9.474792011022799 19.73800511389127 
        C 3.47876339244398 -14.36639905712743 14.23786970617812 
        H 2.71596493541291 -8.389076187437499 11.88171738086062 
        H -2.084764792231863 -12.90347965840224 16.75930197321053 
        H 9.300602900440428 -10.24468719645558 16.21649178497313 
        C 8.257813474496199 -10.44627577899208 16.02065446337729 
        H 2.16898549776321 -6.36974010944983 13.21448518517063 
        C 3.73725388437115 -13.13200562123849 13.29649402175251 
        C 1.30632945940219 -12.99087763864964 16.69363417401001 
        C 7.38210763766585 -9.436169134172591 15.60476665529977 
        C 2.93000968678856 -7.816226324187 18.16004673656794 
        H -0.16857448354643 -14.45580107565147 17.20082047768746 
        C 3.47560043607648 -10.85799247249839 12.98690323023473 
        C 0.56406350216232 -10.8944893449586 16.10337245676488 
        O 3.00170975184193 -15.33296559173512 13.63860470370014 
        H 2.14894627359705 -13.65659699832588 16.85014539936686 
        C 6.36379693075803 -11.9249421266525 16.00145926769592 
        N 3.09829350610598 -9.64902845772979 14.96188160173986 
    End
    BondOrders
         1 10 1.5
         2 49 1.5
         3 52 1.5
         4 5 1.0
         8 27 1.5
         8 49 1.5
         9 52 1.5
         11 25 1.0
         14 9 1.0
         15 25 1.5
         16 9 1.5
         16 28 1.5
         17 49 1.0
         19 8 1.0
         19 26 1.5
         21 48 1.0
         22 13 1.0
         22 27 1.5
         22 31 1.5
         23 6 1.5
         23 24 1.5
         23 26 1.0
         29 1 1.5
         29 34 1.0
         29 46 1.5
         30 52 1.0
         32 1 1.0
         33 3 1.0
         33 6 1.0
         33 15 1.0
         33 19 1.0
         33 38 1.0
         33 56 1.0
         35 2 1.0
         36 20 1.5
         36 31 1.5
         36 41 1.0
         37 10 1.0
         39 2 1.5
         39 12 1.0
         39 26 1.5
         40 7 1.5
         42 16 1.0
         43 44 1.0
         44 5 1.5
         44 48 1.5
         45 31 1.0
         46 38 1.5
         46 40 1.0
         47 3 1.5
         47 28 1.5
         47 54 1.0
         48 25 1.5
         50 28 1.0
         51 10 1.5
         51 20 1.5
         51 38 1.0
         53 40 1.5
         55 5 1.5
         55 15 1.5
         55 18 1.0
         56 20 1.0
         56 27 1.0
    End
End

Engine ADF
    Basis
        Type DZP
        Core Small
    End
    XC
        GGA BP86
        DISPERSION GRIMME4
    End
    NumericalQuality Good
EndEngine
